openforcefield.utils.structure.setPositionsInOEMol¶

openforcefield.utils.structure.setPositionsInOEMol(oemol, positions)[source]¶

Set the positions in an OEMol using a position array with units from simtk.unit, i.e. from OpenMM. Atoms must have same order.

oemol : OEMol

OpenEye molecule

positions : Nx3 array

Unit-bearing via simtk.unit Nx3 array of coordinates